4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one

C17H14BrNO2 — CID 175275778

IUPAC4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one
SMILESCC(Br)c1cccc(COc2cccc3c2C=NC3=O)c1
InChIInChI=1S/C17H14BrNO2/c1-11(18)13-5-2-4-12(8-13)10-21-16-7-3-6-14-15(16)9-19-17(14)20/h2-9,11H,10H2,1H3
InChIKeyIONHSOZJDMIZPG-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.29
Rot. Bonds4

About 4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one

4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one (PubChem CID 175275778) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one.

Molecular Properties

Compound Name4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one
PubChem CID175275778
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one
SMILESCC(Br)c1cccc(COc2cccc3c2C=NC3=O)c1
InChIInChI=1S/C17H14BrNO2/c1-11(18)13-5-2-4-12(8-13)10-21-16-7-3-6-14-15(16)9-19-17(14)20/h2-9,11H,10H2,1H3
InChIKeyIONHSOZJDMIZPG-UHFFFAOYSA-N
XLogP4.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1-bromoethyl)-3-(methoxymethyl)benzene
CID 174626315
4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate
CID 174665299
4-[(3-methylphenyl)methoxy]-2,3-dihydroinden-1-one
CID 55025444
4-phenylmethoxyinden-1-one
CID 11356800
1-(1-bromoethoxy)-2-phenylmethoxybenzene
CID 89045446
2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 2716431
1-[2-[(3-bromophenyl)methoxy]phenyl]ethanol
CID 43504021
[3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate
CID 170781413
3-[3-[(3-chlorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-methylpropanenitrile
CID 82146371
1-(hydroperoxymethyl)-3-propan-2-ylbenzene
CID 86217956
2-[(3-methylphenyl)methoxy]-N-propan-2-ylbenzamide
CID 18160109
N-benzhydryl-2-[(3-methylphenyl)methoxy]benzamide
CID 7930966

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one?
The IUPAC name of 4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one (CID 175275778) is 4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one.
What is the SMILES notation for 4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one?
The canonical SMILES for 4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one is CC(Br)c1cccc(COc2cccc3c2C=NC3=O)c1.
What is the InChIKey of 4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one?
The InChIKey is IONHSOZJDMIZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-11(18)13-5-2-4-12(8-13)10-21-16-7-3-6-14-15(16)9-19-17(14)20/h2-9,11H,10H2,1H3.
What are the key properties of 4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one?
4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one has a molecular weight of 344.21 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-bromoethyl)phenyl]methoxy]isoindol-1-one is sourced from PubChem (CID 175275778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).